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CHEMDIV-ZINC04563665

 MMsINC code: MMs00937528
Type: Neutral
Formula: C21H23NO7
SMILES:   O(CC)c1cccc(C2N(C)C(=O)c3c(cc(OC)c(OC)c3)C2C(O)=O)c1O
InChI:   InChI=1/C21H23NO7/c1-5-29-14-8-6-7-11(19(14)23)18-17(21(25)26)12-9-15(27-3)16(28-4)10-13(12)20(24)22(18)2/h6-10,17-18,23H,5H2,1-4H3,(H,25,26)/t17-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=191.019 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.415 g/mol  logS: -3.36359  SlogP: 2.8987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0550877  Sterimol/B1: 2.69341  Sterimol/B2: 3.75361  Sterimol/B3: 4.75482
  Sterimol/B4: 5.72721  Sterimol/L: 18.5938 
 
 Surface and Volume Properties
  Accessible surface: 633.739  Positive charged surface: 476.53  Negative charged surface: 157.209  Volume: 359.375
  Hydrophobic surface: 463.098  Hydrophilic surface: 170.641
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 7  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00937529
CHEMDIV-ZINC04563665